The Materials Genome: An online database for the design of new materials for clean energy and beyond

Anubhav Jain, Massachusetts Institute of Technology

Recent improvements to the accuracy and computational efficiency of density functional theory (DFT) calculations have now made them practical tools for materials design. Nowadays, the computing power necessary to perform DFT calculations on a large scale is available to many research laboratories, but the necessary infrastructure is lacking. The Materials Genome project at the Massachusetts Institute of Technology has completed over 60,000 DFT calculations, encompassing most of the materials reported in the Inorganic Crystal Structure Database (ICSD) as well as newly predicted compounds. This talk briefly discusses the challenges of scaling DFT computations, and then addresses how these large datasets have led to insights and design of new materials for clean energy. Finally, we introduce the Materials Genome, an online database that will allow materials researchers around the world to benefit from these large computed datasets.

Abstract Author(s): Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Charles Moore, Kristin Persson, Gerbrand Ceder